# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_222
_database_code_depnum_ccdc_archive 'CCDC 2108516'
loop_
_audit_author_name
_audit_author_address
BCzSFB
;Luoyang normal university
China
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2020-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C H Cl3), C43 H29 B F2 N2 O2'
_chemical_formula_sum            'C45 H31 B Cl6 F2 N2 O2'
_chemical_formula_weight         893.30
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C1H1N1F1B1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   12.8298(15)
_cell_length_b                   9.8983(11)
_cell_length_c                   16.8160(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.790(9)
_cell_angle_gamma                90
_cell_volume                     2135.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1450
_cell_measurement_theta_min      3.5400
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3892
_exptl_crystal_description       plate
_exptl_crystal_F_000             914.1478
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10850
_diffrn_reflns_theta_full        28.6152
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.6560
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  25.00   1.00   15.00    --  -13.49 -99.00  60.00   33
  2  ω    -52.00  36.00   1.00   15.00    --   14.89 -77.00  60.00   88
  3  ω     31.00  57.00   1.00   15.00    --   14.89  38.00 150.00   26
  4  ω    -51.00  35.00   1.00   15.00    --   14.89 -77.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471810000
_diffrn_orient_matrix_UB_12      -0.0100782000
_diffrn_orient_matrix_UB_13      -0.0207032000
_diffrn_orient_matrix_UB_21      -0.0281031000
_diffrn_orient_matrix_UB_22      -0.0016486000
_diffrn_orient_matrix_UB_23      -0.0365851000
_diffrn_orient_matrix_UB_31      0.0060807000
_diffrn_orient_matrix_UB_32      0.0709461000
_diffrn_orient_matrix_UB_33      -0.0037242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.472
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                3399
_reflns_number_total             7188
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4913
_refine_diff_density_min         -0.5052
_refine_diff_density_rms         0.1075
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.01(15)
_refine_ls_d_res_high            0.7420
_refine_ls_d_res_low             5.9657
_refine_ls_goodness_of_fit_ref   1.0587
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.0563
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1338P)²+0.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2989
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Cl4, Cl5, Cl6, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C44(H44), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C14(H14), C15(H15), C31(H31), C30(H30), C28(H28),
 C27(H27), C5(H5), C4(H4), C3(H3), C2(H2), C11(H11), C10(H10), C9(H9), C8(H8),
 C42(H42), C41(H41), C40(H40), C39(H39), C36(H36), C35(H35), C34(H34), C33(H33),
  C19(H19), C20(H20), C22(H22), C24(H24), C25(H25)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.2399(3) 0.1684(3) 0.6869(2) 0.1511(16) Uani 1.000000 . .
Cl2 Cl 0.3847(3) 0.0916(3) 0.5703(2) 0.1220(12) Uani 1.000000 . .
Cl3 Cl 0.1826(4) -0.0185(4) 0.5686(4) 0.251(4) Uani 1.000000 . .
C44 C 0.2563(9) 0.1215(13) 0.5919(7) 0.106(4) Uani 1.000000 . .
H44 H 0.2320(9) 0.1959(13) 0.5580(7) 0.127(5) Uiso 1.000000 R .
Cl4 Cl 0.1322(7) -0.4293(4) 0.6950(5) 0.273(3) Uani 1.000000 . U
Cl5 Cl 0.0034(6) -0.6070(4) 0.6071(5) 0.263(3) Uani 1.000000 . U
Cl6 Cl 0.0517(9) -0.3436(4) 0.5513(6) 0.315(4) Uani 1.000000 . U
C45 C 0.084(2) -0.480(2) 0.6005(14) 0.224(4) Uani 1.000000 . U
H45 H 0.145(2) -0.516(2) 0.5729(14) 0.269(5) Uiso 1.000000 R .
F1 F 0.4067(6) 0.3711(6) 0.4103(3) 0.109(2) Uani 1.000000 . .
F2 F 0.2422(6) 0.3577(7) 0.4494(4) 0.128(3) Uani 1.000000 . .
O1 O 0.3655(6) 0.4499(6) 0.5337(3) 0.082(2) Uani 1.000000 . .
O2 O 0.3079(5) 0.5654(6) 0.4126(3) 0.0692(17) Uani 1.000000 . .
N0aa N 0.5463(5) 0.4005(7) 1.0127(3) 0.0516(17) Uani 1.000000 . .
N2 N 0.1546(6) 1.2542(8) 0.1430(4) 0.065(2) Uani 1.000000 . .
C1 C 0.6454(7) 0.3622(8) 1.0416(4) 0.054(2) Uani 1.000000 . .
C2 C 0.7284(7) 0.3203(10) 1.0002(5) 0.069(2) Uani 1.000000 . .
H2 H 0.7257(7) 0.3108(10) 0.9452(5) 0.083(3) Uiso 1.000000 R .
C3 C 0.8191(8) 0.2915(11) 1.0444(7) 0.090(3) Uani 1.000000 . .
H3 H 0.8794(8) 0.2653(11) 1.0185(7) 0.108(4) Uiso 1.000000 R .
C4 C 0.8195(8) 0.3023(10) 1.1285(7) 0.089(3) Uani 1.000000 . .
H4 H 0.8801(8) 0.2819(10) 1.1570(7) 0.107(4) Uiso 1.000000 R .
C5 C 0.7366(7) 0.3401(10) 1.1669(5) 0.074(3) Uani 1.000000 . .
H5 H 0.7384(7) 0.3455(10) 1.2221(5) 0.089(3) Uiso 1.000000 R .
C6 C 0.6440(6) 0.3731(8) 1.1243(4) 0.055(2) Uani 1.000000 . .
C7 C 0.5431(6) 0.4224(8) 1.1475(4) 0.053(2) Uani 1.000000 . .
C8 C 0.4963(8) 0.4483(9) 1.2208(4) 0.069(3) Uani 1.000000 . .
H8 H 0.5322(8) 0.4356(9) 1.2687(4) 0.082(3) Uiso 1.000000 R .
C9 C 0.3941(9) 0.4936(10) 1.2187(5) 0.080(3) Uani 1.000000 . .
H9 H 0.3608(9) 0.5097(10) 1.2665(5) 0.096(3) Uiso 1.000000 R .
C10 C 0.3394(7) 0.5160(11) 1.1483(6) 0.079(3) Uani 1.000000 . .
H10 H 0.2725(7) 0.5519(11) 1.1496(6) 0.095(3) Uiso 1.000000 R .
C11 C 0.3840(7) 0.4850(9) 1.0755(5) 0.061(2) Uani 1.000000 . .
H11 H 0.3471(7) 0.4951(9) 1.0279(5) 0.074(3) Uiso 1.000000 R .
C12 C 0.4849(6) 0.4388(8) 1.0772(4) 0.0486(19) Uani 1.000000 . .
C13 C 0.5179(6) 0.4171(8) 0.9309(4) 0.0477(19) Uani 1.000000 . .
C14 C 0.5124(9) 0.5433(9) 0.8981(5) 0.086(3) Uani 1.000000 . .
H14 H 0.5275(9) 0.6185(9) 0.9293(5) 0.103(4) Uiso 1.000000 R .
C15 C 0.4849(8) 0.5605(8) 0.8190(4) 0.075(3) Uani 1.000000 . .
H15 H 0.4792(8) 0.6469(8) 0.7976(4) 0.090(3) Uiso 1.000000 R .
C16 C 0.4655(7) 0.4470(8) 0.7714(4) 0.058(2) Uani 1.000000 . .
C17 C 0.4772(7) 0.3215(9) 0.8035(5) 0.072(3) Uani 1.000000 . .
H17 H 0.4679(7) 0.2452(9) 0.7719(5) 0.086(3) Uiso 1.000000 R .
C18 C 0.5034(8) 0.3073(9) 0.8844(5) 0.074(3) Uani 1.000000 . .
H18 H 0.5108(8) 0.2214(9) 0.9061(5) 0.089(3) Uiso 1.000000 R .
C19 C 0.4376(6) 0.4582(8) 0.6883(4) 0.058(2) Uani 1.000000 . .
H19 H 0.4208(6) 0.3774(8) 0.6630(4) 0.069(3) Uiso 1.000000 R .
C20 C 0.4326(7) 0.5679(8) 0.6426(4) 0.059(2) Uani 1.000000 . .
H20 H 0.4563(7) 0.6497(8) 0.6632(4) 0.071(3) Uiso 1.000000 R .
C21 C 0.3921(7) 0.5641(9) 0.5631(4) 0.059(2) Uani 1.000000 . .
C22 C 0.3868(8) 0.6798(9) 0.5180(5) 0.074(3) Uani 1.000000 . .
H22 H 0.4148(8) 0.7603(9) 0.5373(5) 0.089(3) Uiso 1.000000 R .
C23 C 0.3391(6) 0.6754(8) 0.4428(4) 0.053(2) Uani 1.000000 . .
C24 C 0.3220(7) 0.7996(9) 0.3989(5) 0.064(2) Uani 1.000000 . .
H24 H 0.3468(7) 0.8801(9) 0.4205(5) 0.077(3) Uiso 1.000000 R .
C25 C 0.2715(7) 0.8030(9) 0.3280(5) 0.063(2) Uani 1.000000 . .
H25 H 0.2513(7) 0.7202(9) 0.3067(5) 0.076(3) Uiso 1.000000 R .
C26 C 0.2450(6) 0.9232(8) 0.2806(4) 0.054(2) Uani 1.000000 . .
C27 C 0.2747(7) 1.0527(9) 0.3038(5) 0.068(2) Uani 1.000000 . .
H27 H 0.3138(7) 1.0645(9) 0.3503(5) 0.081(3) Uiso 1.000000 R .
C28 C 0.2463(7) 1.1657(9) 0.2579(5) 0.063(2) Uani 1.000000 . .
H28 H 0.2662(7) 1.2529(9) 0.2722(5) 0.076(3) Uiso 1.000000 R .
C29 C 0.1854(5) 1.1395(8) 0.1886(4) 0.050(2) Uani 1.000000 . .
C30 C 0.1583(7) 1.0169(9) 0.1656(5) 0.070(3) Uani 1.000000 . .
H30 H 0.1186(7) 1.0043(9) 0.1195(5) 0.084(3) Uiso 1.000000 R .
C31 C 0.1902(7) 0.9065(9) 0.2115(5) 0.068(2) Uani 1.000000 . .
H31 H 0.1736(7) 0.8197(9) 0.1945(5) 0.081(3) Uiso 1.000000 R .
C32 C 0.1039(7) 1.3691(10) 0.1721(5) 0.066(2) Uani 1.000000 . .
C33 C 0.0753(8) 1.4003(11) 0.2478(6) 0.084(3) Uani 1.000000 . .
H33 H 0.0890(8) 1.3414(11) 0.2898(6) 0.101(3) Uiso 1.000000 R .
C34 C 0.0260(8) 1.5208(13) 0.2602(7) 0.098(4) Uani 1.000000 . .
H34 H 0.0090(8) 1.5460(13) 0.3116(7) 0.118(4) Uiso 1.000000 R .
C35 C 0.0005(7) 1.6068(11) 0.1967(8) 0.088(3) Uani 1.000000 . .
H35 H -0.0321(7) 1.6888(11) 0.2068(8) 0.106(4) Uiso 1.000000 R .
C36 C 0.0222(7) 1.5734(11) 0.1232(7) 0.079(3) Uani 1.000000 . .
H36 H 0.0010(7) 1.6301(11) 0.0820(7) 0.095(3) Uiso 1.000000 R .
C37 C 0.0776(7) 1.4518(10) 0.1049(6) 0.072(3) Uani 1.000000 . .
C38 C 0.1169(7) 1.3893(9) 0.0351(5) 0.062(2) Uani 1.000000 . .
C39 C 0.1221(8) 1.4238(11) -0.0445(6) 0.078(3) Uani 1.000000 . .
H39 H 0.0882(8) 1.5009(11) -0.0631(6) 0.094(4) Uiso 1.000000 R .
C40 C 0.1775(9) 1.3443(11) -0.0961(7) 0.088(3) Uani 1.000000 . .
H40 H 0.1842(9) 1.3713(11) -0.1487(7) 0.106(4) Uiso 1.000000 R .
C41 C 0.2225(8) 1.2266(10) -0.0714(5) 0.073(3) Uani 1.000000 . .
H41 H 0.2565(8) 1.1730(10) -0.1083(5) 0.088(3) Uiso 1.000000 R .
C42 C 0.2191(8) 1.1842(10) 0.0076(6) 0.081(3) Uani 1.000000 . .
H42 H 0.2515(8) 1.1050(10) 0.0245(6) 0.097(3) Uiso 1.000000 R .
C43 C 0.1637(6) 1.2678(9) 0.0605(5) 0.060(2) Uani 1.000000 . .
B1 B 0.3313(11) 0.4359(11) 0.4503(6) 0.069(3) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C44 1.679(12) . ?
Cl2 C44 1.717(12) . ?
Cl3 C44 1.720(12) . ?
C44 H44 0.9800 . ?
Cl4 C45 1.77(2) . ?
Cl5 C45 1.64(2) . ?
Cl6 C45 1.63(2) . ?
C45 H45 0.9800 . ?
F1 B1 1.348(14) . ?
F2 B1 1.381(13) . ?
O1 C21 1.278(10) . ?
O1 B1 1.471(10) . ?
O2 C23 1.263(9) . ?
O2 B1 1.459(12) . ?
N0aa C1 1.407(10) . ?
N0aa C12 1.402(9) . ?
N0aa C13 1.427(8) . ?
N2 C29 1.424(9) . ?
N2 C32 1.401(11) . ?
N2 C43 1.399(10) . ?
C1 C2 1.346(11) . ?
C1 C6 1.396(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.306(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(11) . ?
C6 C7 1.442(11) . ?
C7 C8 1.402(11) . ?
C7 C12 1.399(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(11) . ?
C13 C14 1.368(11) . ?
C13 C18 1.351(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(11) . ?
C16 C17 1.363(11) . ?
C16 C19 1.442(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.331(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.429(10) . ?
C21 C22 1.375(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(11) . ?
C23 C24 1.449(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.350(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.468(10) . ?
C26 C27 1.392(11) . ?
C26 C31 1.359(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.417(10) . ?
C29 C30 1.319(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.397(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(13) . ?
C32 C37 1.431(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.312(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.434(14) . ?
C37 C38 1.425(13) . ?
C38 C39 1.384(11) . ?
C38 C43 1.408(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.415(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C44 Cl1 112.5(6) . . ?
Cl3 C44 Cl1 111.4(7) . . ?
Cl3 C44 Cl2 109.8(7) . . ?
H44 C44 Cl1 107.7(5) . . ?
H44 C44 Cl2 107.7(4) . . ?
H44 C44 Cl3 107.7(4) . . ?
Cl5 C45 Cl4 111.6(14) . . ?
Cl6 C45 Cl4 107.9(13) . . ?
Cl6 C45 Cl5 120.7(15) . . ?
H45 C45 Cl4 105.1(9) . . ?
H45 C45 Cl5 105.1(9) . . ?
H45 C45 Cl6 105.1(10) . . ?
B1 O1 C21 121.8(7) . . ?
B1 O2 C23 121.4(6) . . ?
C12 N0aa C1 108.6(5) . . ?
C13 N0aa C1 125.6(6) . . ?
C13 N0aa C12 125.2(6) . . ?
C32 N2 C29 125.9(7) . . ?
C43 N2 C29 125.8(7) . . ?
C43 N2 C32 108.3(6) . . ?
C2 C1 N0aa 128.5(7) . . ?
C6 C1 N0aa 107.5(7) . . ?
C6 C1 C2 124.1(7) . . ?
H2 C2 C1 121.8(5) . . ?
C3 C2 C1 116.5(9) . . ?
C3 C2 H2 121.8(6) . . ?
H3 C3 C2 119.8(6) . . ?
C4 C3 C2 120.3(10) . . ?
C4 C3 H3 119.8(6) . . ?
H4 C4 C3 119.2(6) . . ?
C5 C4 C3 121.5(9) . . ?
C5 C4 H4 119.2(6) . . ?
H5 C5 C4 120.1(6) . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H5 120.1(5) . . ?
C5 C6 C1 117.6(8) . . ?
C7 C6 C1 108.6(6) . . ?
C7 C6 C5 133.7(8) . . ?
C8 C7 C6 134.1(7) . . ?
C12 C7 C6 106.3(6) . . ?
C12 C7 C8 119.5(8) . . ?
H8 C8 C7 121.5(5) . . ?
C9 C8 C7 116.9(7) . . ?
C9 C8 H8 121.5(5) . . ?
H9 C9 C8 118.6(5) . . ?
C10 C9 C8 122.8(8) . . ?
C10 C9 H9 118.6(6) . . ?
H10 C10 C9 119.8(6) . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10 119.8(5) . . ?
H11 C11 C10 121.5(5) . . ?
C12 C11 C10 117.0(7) . . ?
C12 C11 H11 121.5(4) . . ?
C7 C12 N0aa 108.9(7) . . ?
C11 C12 N0aa 127.8(6) . . ?
C11 C12 C7 123.3(7) . . ?
C14 C13 N0aa 120.3(7) . . ?
C18 C13 N0aa 119.8(7) . . ?
C18 C13 C14 119.7(7) . . ?
H14 C14 C13 119.6(4) . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6(5) . . ?
H15 C15 C14 120.2(5) . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.2(4) . . ?
C17 C16 C15 119.2(6) . . ?
C19 C16 C15 122.2(7) . . ?
C19 C16 C17 118.6(7) . . ?
H17 C17 C16 120.0(5) . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17 120.0(5) . . ?
C17 C18 C13 120.7(8) . . ?
H18 C18 C13 119.7(4) . . ?
H18 C18 C17 119.7(5) . . ?
H19 C19 C16 115.4(5) . . ?
C20 C19 C16 129.1(7) . . ?
C20 C19 H19 115.4(4) . . ?
H20 C20 C19 118.9(4) . . ?
C21 C20 C19 122.2(7) . . ?
C21 C20 H20 118.9(5) . . ?
C20 C21 O1 118.5(7) . . ?
C22 C21 O1 120.8(7) . . ?
C22 C21 C20 120.6(8) . . ?
H22 C22 C21 120.3(5) . . ?
C23 C22 C21 119.4(8) . . ?
C23 C22 H22 120.3(5) . . ?
C22 C23 O2 121.5(7) . . ?
C24 C23 O2 118.8(6) . . ?
C24 C23 C22 119.7(7) . . ?
H24 C24 C23 118.7(4) . . ?
C25 C24 C23 122.6(8) . . ?
C25 C24 H24 118.7(5) . . ?
H25 C25 C24 116.4(5) . . ?
C26 C25 C24 127.2(8) . . ?
C26 C25 H25 116.4(4) . . ?
C27 C26 C25 122.2(7) . . ?
C31 C26 C25 118.6(8) . . ?
C31 C26 C27 119.2(7) . . ?
H27 C27 C26 119.6(4) . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27 119.6(5) . . ?
H28 C28 C27 121.9(5) . . ?
C29 C28 C27 116.2(7) . . ?
C29 C28 H28 121.9(5) . . ?
C28 C29 N2 116.3(7) . . ?
C30 C29 N2 120.3(7) . . ?
C30 C29 C28 123.4(7) . . ?
H30 C30 C29 120.6(4) . . ?
C31 C30 C29 118.9(7) . . ?
C31 C30 H30 120.6(5) . . ?
C30 C31 C26 121.5(8) . . ?
H31 C31 C26 119.3(5) . . ?
H31 C31 C30 119.3(5) . . ?
C33 C32 N2 129.9(8) . . ?
C37 C32 N2 107.1(8) . . ?
C37 C32 C33 122.9(10) . . ?
H33 C33 C32 121.0(6) . . ?
C34 C33 C32 118.0(9) . . ?
C34 C33 H33 121.0(7) . . ?
H34 C34 C33 119.4(7) . . ?
C35 C34 C33 121.3(10) . . ?
C35 C34 H34 119.4(6) . . ?
H35 C35 C34 119.5(6) . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.5(7) . . ?
H36 C36 C35 119.1(6) . . ?
C37 C36 C35 121.7(9) . . ?
C37 C36 H36 119.1(5) . . ?
C36 C37 C32 115.0(9) . . ?
C38 C37 C32 108.6(9) . . ?
C38 C37 C36 136.4(8) . . ?
C39 C38 C37 135.4(9) . . ?
C43 C38 C37 106.0(8) . . ?
C43 C38 C39 118.6(9) . . ?
H39 C39 C38 120.0(6) . . ?
C40 C39 C38 120.0(10) . . ?
C40 C39 H39 120.0(6) . . ?
H40 C40 C39 119.4(6) . . ?
C41 C40 C39 121.1(10) . . ?
C41 C40 H40 119.4(7) . . ?
H41 C41 C40 119.0(7) . . ?
C42 C41 C40 122.0(11) . . ?
C42 C41 H41 119.0(6) . . ?
H42 C42 C41 121.8(6) . . ?
C43 C42 C41 116.5(9) . . ?
C43 C42 H42 121.8(5) . . ?
C38 C43 N2 110.0(8) . . ?
C42 C43 N2 128.1(8) . . ?
C42 C43 C38 121.6(8) . . ?
F2 B1 F1 109.1(9) . . ?
O1 B1 F1 108.2(9) . . ?
O1 B1 F2 107.4(8) . . ?
O2 B1 F1 110.3(9) . . ?
O2 B1 F2 108.8(9) . . ?
O2 B1 O1 112.9(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.635
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Cl4 0.0100
Cl5 0.0100
Cl6 0.0100
C45 0.0050

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Cl4 Cl5 0.0050 0.2227 -0.0076
Cl4 Cl6 0.0050 0.2593 -0.0120
Cl4 C45 0.0050 0.2151 -0.0085
Cl5 Cl6 0.0050 0.2493 -0.0023
Cl5 C45 0.0050 0.2103 -0.0081
Cl6 C45 0.0050 0.2351 0.0097

